ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
- ene_ref=3132.980
- hene_ref=1878.060
+ ene_ref=3127.901
+ hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}
if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
grep ACC remd_dfa.out_GB000 |tail -7
exchange=`grep ACC remd_dfa.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
echo "average exchange = ${exchange}"
- if [ `echo "a=${exchange};a<0.1"|bc -l` != "0" ]; then
- echo 'ERROR average exchange smaller than 0.1'
+ if [ `echo "a=${exchange};a<0.05"|bc -l` != "0" ]; then
+ echo 'ERROR average exchange smaller than 0.05'
exit 1
else
exit 0